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Maintains temperature during molecular dynamics.
The thermostat scales velocities using the algorithm described in G. Bussi and M. Parrinello "Accurate sampling using Langevin dynamics", Phys. Rev. E 75, 056707 (2007)
Examples: dock with crosslinks
Inheritance diagram for IMP::atom::LangevinThermostatOptimizerState:Public Member Functions | |
| LangevinThermostatOptimizerState (const ParticlesTemp &pis, double temperature, double gamma) | |
| double | get_gamma () |
| double | get_temperature () |
| void | rescale_velocities () const |
| Rescale the velocities now. | |
| void | set_gamma (double gamma) |
| void | set_particles (const Particles &pis) |
| Set the particles to use. | |
| void | set_temperature (double temperature) |
| virtual void | update () |
| Called when the Optimizer accepts a new conformation. | |
| Public Member Functions inherited from IMP::OptimizerState | |
| OptimizerState (std::string name="OptimizerState %1%") | |
| Optimizer * | get_optimizer () const |
| virtual void | set_is_optimizing (bool) |
| Public Member Functions inherited from IMP::base::Object | |
| std::size_t | __hash__ () const |
| virtual std::string | get_type_name () const =0 |
| Return a string identifying the type of the object. | |
| virtual IMP::base::VersionInfo | get_version_info () const =0 |
| Get information about the module and version of the object. | |
| void | set_check_level (CheckLevel l) |
| void | set_log_level (LogLevel l) |
| Set the logging level used in this object. | |
| void | set_was_used (bool tf) const |
| void | show (std::ostream &out=std::cout) const |
| const std::string & | get_name () const |
| void | set_name (std::string name) |
Static Public Member Functions | |
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static LangevinThermostatOptimizerState * | get_from (IMP::base::Object *o) |
Additional Inherited Members | |
| Protected Attributes inherited from IMP::OptimizerState | |
| UncheckedWeakPointer< Optimizer > | optimizer_ |
| void IMP::atom::LangevinThermostatOptimizerState::rescale_velocities | ( | ) | const |
Rescale the velocities now.
| void IMP::atom::LangevinThermostatOptimizerState::set_particles | ( | const Particles & | pis | ) |
Set the particles to use.
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virtual |
Called when the Optimizer accepts a new conformation.
Implements IMP::OptimizerState.
